7-ethenyl-3-methoxy-N,N-dimethylcyclohepta-1,3,6-trien-1-amine

C12H17NO — CID 143185241

IUPAC7-ethenyl-3-methoxy-N,N-dimethylcyclohepta-1,3,6-trien-1-amine
SMILESC=CC1=CCC=C(OC)C=C1N(C)C
InChIInChI=1S/C12H17NO/c1-5-10-7-6-8-11(14-4)9-12(10)13(2)3/h5,7-9H,1,6H2,2-4H3
InChIKeyNMTNZNYRDUMYEL-UHFFFAOYSA-N
MW191.27 g/mol
LogP2.48
Rot. Bonds3

About 7-ethenyl-3-methoxy-N,N-dimethylcyclohepta-1,3,6-trien-1-amine

7-ethenyl-3-methoxy-N,N-dimethylcyclohepta-1,3,6-trien-1-amine (PubChem CID 143185241) has the molecular formula C12H17NO and a molecular weight of 191.27 g/mol. Its IUPAC name is 7-ethenyl-3-methoxy-N,N-dimethylcyclohepta-1,3,6-trien-1-amine.

Molecular Properties

Compound Name7-ethenyl-3-methoxy-N,N-dimethylcyclohepta-1,3,6-trien-1-amine
PubChem CID143185241
Molecular FormulaC12H17NO
Molecular Weight191.27 g/mol
Exact Mass191.13
IUPAC Name7-ethenyl-3-methoxy-N,N-dimethylcyclohepta-1,3,6-trien-1-amine
SMILESC=CC1=CCC=C(OC)C=C1N(C)C
InChIInChI=1S/C12H17NO/c1-5-10-7-6-8-11(14-4)9-12(10)13(2)3/h5,7-9H,1,6H2,2-4H3
InChIKeyNMTNZNYRDUMYEL-UHFFFAOYSA-N
XLogP2.48
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.27
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 7-ethenyl-3-methoxy-N,N-dimethylcyclohepta-1,3,6-trien-1-amine?
The IUPAC name of 7-ethenyl-3-methoxy-N,N-dimethylcyclohepta-1,3,6-trien-1-amine (CID 143185241) is 7-ethenyl-3-methoxy-N,N-dimethylcyclohepta-1,3,6-trien-1-amine.
What is the SMILES notation for 7-ethenyl-3-methoxy-N,N-dimethylcyclohepta-1,3,6-trien-1-amine?
The canonical SMILES for 7-ethenyl-3-methoxy-N,N-dimethylcyclohepta-1,3,6-trien-1-amine is C=CC1=CCC=C(OC)C=C1N(C)C.
What is the InChIKey of 7-ethenyl-3-methoxy-N,N-dimethylcyclohepta-1,3,6-trien-1-amine?
The InChIKey is NMTNZNYRDUMYEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO/c1-5-10-7-6-8-11(14-4)9-12(10)13(2)3/h5,7-9H,1,6H2,2-4H3.
What are the key properties of 7-ethenyl-3-methoxy-N,N-dimethylcyclohepta-1,3,6-trien-1-amine?
7-ethenyl-3-methoxy-N,N-dimethylcyclohepta-1,3,6-trien-1-amine has a molecular weight of 191.27 g/mol, XLogP of 2.48, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-ethenyl-3-methoxy-N,N-dimethylcyclohepta-1,3,6-trien-1-amine is sourced from PubChem (CID 143185241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).